2-[3-methyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]oxiran-2-yl]acetic acid

C26H32O4 — CID 141372793

About 2-[3-methyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]oxiran-2-yl]acetic acid

2-[3-methyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]oxiran-2-yl]acetic acid (PubChem CID 141372793) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-[3-methyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]oxiran-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-methyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]oxiran-2-yl]acetic acid
• PubChem CID: 141372793
• Molecular Formula: C26H32O4
• Molecular Weight: 408.54 g/mol
• Exact Mass: 408.23
• IUPAC Name: 2-[3-methyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]oxiran-2-yl]acetic acid
• SMILES: CC1OC1(CC(=O)O)c1ccc(OCc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C26H32O4/c1-17-26(30-17,15-23(27)28)19-7-9-20(10-8-19)29-16-18-6-11-21-22(14-18)25(4,5)13-12-24(21,2)3/h6-11,14,17H,12-13,15-16H2,1-5H3,(H,27,28)
• InChIKey: FQPPSOIDGWJWMC-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 59.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.54
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]oxiran-2-yl]acetic acid?

The IUPAC name of 2-[3-methyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]oxiran-2-yl]acetic acid (CID 141372793) is 2-[3-methyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]oxiran-2-yl]acetic acid.

What is the SMILES notation for 2-[3-methyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]oxiran-2-yl]acetic acid?

The canonical SMILES for 2-[3-methyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]oxiran-2-yl]acetic acid is CC1OC1(CC(=O)O)c1ccc(OCc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 2-[3-methyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]oxiran-2-yl]acetic acid?

The InChIKey is FQPPSOIDGWJWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4/c1-17-26(30-17,15-23(27)28)19-7-9-20(10-8-19)29-16-18-6-11-21-22(14-18)25(4,5)13-12-24(21,2)3/h6-11,14,17H,12-13,15-16H2,1-5H3,(H,27,28).

What are the key properties of 2-[3-methyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]oxiran-2-yl]acetic acid?

2-[3-methyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]oxiran-2-yl]acetic acid has a molecular weight of 408.54 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]oxiran-2-yl]acetic acid is sourced from PubChem (CID 141372793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).